Download BigDFT User Manual

Chapter 1
Installing BigDFT
The compilation and installation of BigDFT rely on the GNU standard building
chain: ’configure’, ’make’, ’make install’. BigDFT can be used as an independent
program (as described in this manual), or as a library, to be embedded in other
softwares, like inside ABINIT.
1.1
1.1.1
Building the executables
Configure
The BigDFT build system is based on standard GNU autotools. The end user does
not need to have the autotools package installed on his computer, the configure
script provided in the BigDFT package will create the appropriate Makefile and
set all the compilation options, like: the optimization level, the associated libraries
to link with, and so on.
After the package has been untarred, the sources should be configured to the
local architecture of the system. Thanks to the autotools, it is possible to generate several builds from the same source tree. It is advised to create a compilation directory, either inside or outside the source tree. Lets call this directory
compile-gFortran for instance. One starts the configure from there ’source
tree path’/configure.
One can tune the compilation environment using the following options:
• FC: Specify the compiler (including MPI aware wrappers).
• FCFLAGS: Specify the flags, like the optimisation flags, to pass to the compiler (default are -g -O2 for GNU compilers).
• Linear algebra options:
– --with-ext-linalg: Give the name of the libraries replacing BLAS
and LAPACK (default = none specified). Use the -l before the name(s).
4